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Self-consistent G W determination of the interaction strength: Application to the iron arsenide superconductors

2010; American Physical Society; Volume: 82; Issue: 4 Linguagem: Inglês

10.1103/physrevb.82.045105

1550-235X

Andrey Kutepov, Kristjan Haule, Sergey Y. Savrasov, Gabriel Kotliar,

Magnetic and transport properties of perovskites and related materials

We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self-consistent $GW$ approximation. The approach provides a seamless interface with dynamical mean field theory, and gives good results for well studied correlated materials such as NiO. Applied to the recently discovered iron arsenide materials, it accounts for the noticeable correlation features observed in optics and photoemission while explaining the absence of visible satellites in x-ray absorption experiments and other high energy spectroscopies.